ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate

C21H34N4O2S — CID 110994641

IUPACethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCCc1nc2c(s1)CCCC2)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C21H34N4O2S/c1-3-22-21(25-14-8-9-16(15-25)20(26)27-4-2)23-13-7-12-19-24-17-10-5-6-11-18(17)28-19/h16H,3-15H2,1-2H3,(H,22,23)
InChIKeyBPDQIESEMLXNBV-UHFFFAOYSA-N
MW406.60 g/mol
LogP3.20
Rot. Bonds7

About ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994641) has the molecular formula C21H34N4O2S and a molecular weight of 406.60 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110994641
Molecular FormulaC21H34N4O2S
Molecular Weight406.60 g/mol
Exact Mass406.24
IUPAC Nameethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCCc1nc2c(s1)CCCC2)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C21H34N4O2S/c1-3-22-21(25-14-8-9-16(15-25)20(26)27-4-2)23-13-7-12-19-24-17-10-5-6-11-18(17)28-19/h16H,3-15H2,1-2H3,(H,22,23)
InChIKeyBPDQIESEMLXNBV-UHFFFAOYSA-N
XLogP3.20
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111960910
ethyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993587
ethyl 1-[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994791
ethyl 1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-3-carboxylate
CID 102556073
ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994143
ethyl 1-[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994333
ethyl 1-[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993874
ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993468
ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994047
ethyl 1-[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994723
ethyl 1-[N-ethyl-N'-[3-(methanesulfonamido)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993742
ethyl 1-[N-ethyl-N'-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993883

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate (CID 110994641) is ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate is CCN/C(=N\CCCc1nc2c(s1)CCCC2)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is BPDQIESEMLXNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S/c1-3-22-21(25-14-8-9-16(15-25)20(26)27-4-2)23-13-7-12-19-24-17-10-5-6-11-18(17)28-19/h16H,3-15H2,1-2H3,(H,22,23).
What are the key properties of ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 406.60 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).